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36 * Note: this file was generated by the GROMACS sse4_1_single kernel generator.
44 #include "../nb_kernel.h"
45 #include "types/simple.h"
49 #include "gromacs/simd/math_x86_sse4_1_single.h"
50 #include "kernelutil_x86_sse4_1_single.h"
53 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_sse4_1_single
54 * Electrostatics interaction: ReactionField
55 * VdW interaction: CubicSplineTable
56 * Geometry: Water4-Water4
57 * Calculate force/pot: PotentialAndForce
60 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_VF_sse4_1_single
61 (t_nblist * gmx_restrict nlist,
62 rvec * gmx_restrict xx,
63 rvec * gmx_restrict ff,
64 t_forcerec * gmx_restrict fr,
65 t_mdatoms * gmx_restrict mdatoms,
66 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
67 t_nrnb * gmx_restrict nrnb)
69 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
70 * just 0 for non-waters.
71 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
72 * jnr indices corresponding to data put in the four positions in the SIMD register.
74 int i_shift_offset,i_coord_offset,outeriter,inneriter;
75 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
76 int jnrA,jnrB,jnrC,jnrD;
77 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
78 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
79 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
81 real *shiftvec,*fshift,*x,*f;
82 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
84 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
86 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
88 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
90 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
92 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
93 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
94 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
95 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
96 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
97 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
98 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
99 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
100 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
101 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
102 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
103 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
104 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
105 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
106 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
107 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
108 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
109 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
110 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
111 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
114 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
117 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
118 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
120 __m128i ifour = _mm_set1_epi32(4);
121 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
123 __m128 dummy_mask,cutoff_mask;
124 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
125 __m128 one = _mm_set1_ps(1.0);
126 __m128 two = _mm_set1_ps(2.0);
132 jindex = nlist->jindex;
134 shiftidx = nlist->shift;
136 shiftvec = fr->shift_vec[0];
137 fshift = fr->fshift[0];
138 facel = _mm_set1_ps(fr->epsfac);
139 charge = mdatoms->chargeA;
140 krf = _mm_set1_ps(fr->ic->k_rf);
141 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
142 crf = _mm_set1_ps(fr->ic->c_rf);
143 nvdwtype = fr->ntype;
145 vdwtype = mdatoms->typeA;
147 vftab = kernel_data->table_vdw->data;
148 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
150 /* Setup water-specific parameters */
151 inr = nlist->iinr[0];
152 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
153 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
154 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
155 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
157 jq1 = _mm_set1_ps(charge[inr+1]);
158 jq2 = _mm_set1_ps(charge[inr+2]);
159 jq3 = _mm_set1_ps(charge[inr+3]);
160 vdwjidx0A = 2*vdwtype[inr+0];
161 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
162 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
163 qq11 = _mm_mul_ps(iq1,jq1);
164 qq12 = _mm_mul_ps(iq1,jq2);
165 qq13 = _mm_mul_ps(iq1,jq3);
166 qq21 = _mm_mul_ps(iq2,jq1);
167 qq22 = _mm_mul_ps(iq2,jq2);
168 qq23 = _mm_mul_ps(iq2,jq3);
169 qq31 = _mm_mul_ps(iq3,jq1);
170 qq32 = _mm_mul_ps(iq3,jq2);
171 qq33 = _mm_mul_ps(iq3,jq3);
173 /* Avoid stupid compiler warnings */
174 jnrA = jnrB = jnrC = jnrD = 0;
183 for(iidx=0;iidx<4*DIM;iidx++)
188 /* Start outer loop over neighborlists */
189 for(iidx=0; iidx<nri; iidx++)
191 /* Load shift vector for this list */
192 i_shift_offset = DIM*shiftidx[iidx];
194 /* Load limits for loop over neighbors */
195 j_index_start = jindex[iidx];
196 j_index_end = jindex[iidx+1];
198 /* Get outer coordinate index */
200 i_coord_offset = DIM*inr;
202 /* Load i particle coords and add shift vector */
203 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
204 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
206 fix0 = _mm_setzero_ps();
207 fiy0 = _mm_setzero_ps();
208 fiz0 = _mm_setzero_ps();
209 fix1 = _mm_setzero_ps();
210 fiy1 = _mm_setzero_ps();
211 fiz1 = _mm_setzero_ps();
212 fix2 = _mm_setzero_ps();
213 fiy2 = _mm_setzero_ps();
214 fiz2 = _mm_setzero_ps();
215 fix3 = _mm_setzero_ps();
216 fiy3 = _mm_setzero_ps();
217 fiz3 = _mm_setzero_ps();
219 /* Reset potential sums */
220 velecsum = _mm_setzero_ps();
221 vvdwsum = _mm_setzero_ps();
223 /* Start inner kernel loop */
224 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
227 /* Get j neighbor index, and coordinate index */
232 j_coord_offsetA = DIM*jnrA;
233 j_coord_offsetB = DIM*jnrB;
234 j_coord_offsetC = DIM*jnrC;
235 j_coord_offsetD = DIM*jnrD;
237 /* load j atom coordinates */
238 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
239 x+j_coord_offsetC,x+j_coord_offsetD,
240 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
241 &jy2,&jz2,&jx3,&jy3,&jz3);
243 /* Calculate displacement vector */
244 dx00 = _mm_sub_ps(ix0,jx0);
245 dy00 = _mm_sub_ps(iy0,jy0);
246 dz00 = _mm_sub_ps(iz0,jz0);
247 dx11 = _mm_sub_ps(ix1,jx1);
248 dy11 = _mm_sub_ps(iy1,jy1);
249 dz11 = _mm_sub_ps(iz1,jz1);
250 dx12 = _mm_sub_ps(ix1,jx2);
251 dy12 = _mm_sub_ps(iy1,jy2);
252 dz12 = _mm_sub_ps(iz1,jz2);
253 dx13 = _mm_sub_ps(ix1,jx3);
254 dy13 = _mm_sub_ps(iy1,jy3);
255 dz13 = _mm_sub_ps(iz1,jz3);
256 dx21 = _mm_sub_ps(ix2,jx1);
257 dy21 = _mm_sub_ps(iy2,jy1);
258 dz21 = _mm_sub_ps(iz2,jz1);
259 dx22 = _mm_sub_ps(ix2,jx2);
260 dy22 = _mm_sub_ps(iy2,jy2);
261 dz22 = _mm_sub_ps(iz2,jz2);
262 dx23 = _mm_sub_ps(ix2,jx3);
263 dy23 = _mm_sub_ps(iy2,jy3);
264 dz23 = _mm_sub_ps(iz2,jz3);
265 dx31 = _mm_sub_ps(ix3,jx1);
266 dy31 = _mm_sub_ps(iy3,jy1);
267 dz31 = _mm_sub_ps(iz3,jz1);
268 dx32 = _mm_sub_ps(ix3,jx2);
269 dy32 = _mm_sub_ps(iy3,jy2);
270 dz32 = _mm_sub_ps(iz3,jz2);
271 dx33 = _mm_sub_ps(ix3,jx3);
272 dy33 = _mm_sub_ps(iy3,jy3);
273 dz33 = _mm_sub_ps(iz3,jz3);
275 /* Calculate squared distance and things based on it */
276 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
277 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
278 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
279 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
280 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
281 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
282 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
283 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
284 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
285 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
287 rinv00 = gmx_mm_invsqrt_ps(rsq00);
288 rinv11 = gmx_mm_invsqrt_ps(rsq11);
289 rinv12 = gmx_mm_invsqrt_ps(rsq12);
290 rinv13 = gmx_mm_invsqrt_ps(rsq13);
291 rinv21 = gmx_mm_invsqrt_ps(rsq21);
292 rinv22 = gmx_mm_invsqrt_ps(rsq22);
293 rinv23 = gmx_mm_invsqrt_ps(rsq23);
294 rinv31 = gmx_mm_invsqrt_ps(rsq31);
295 rinv32 = gmx_mm_invsqrt_ps(rsq32);
296 rinv33 = gmx_mm_invsqrt_ps(rsq33);
298 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
299 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
300 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
301 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
302 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
303 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
304 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
305 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
306 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
308 fjx0 = _mm_setzero_ps();
309 fjy0 = _mm_setzero_ps();
310 fjz0 = _mm_setzero_ps();
311 fjx1 = _mm_setzero_ps();
312 fjy1 = _mm_setzero_ps();
313 fjz1 = _mm_setzero_ps();
314 fjx2 = _mm_setzero_ps();
315 fjy2 = _mm_setzero_ps();
316 fjz2 = _mm_setzero_ps();
317 fjx3 = _mm_setzero_ps();
318 fjy3 = _mm_setzero_ps();
319 fjz3 = _mm_setzero_ps();
321 /**************************
322 * CALCULATE INTERACTIONS *
323 **************************/
325 r00 = _mm_mul_ps(rsq00,rinv00);
327 /* Calculate table index by multiplying r with table scale and truncate to integer */
328 rt = _mm_mul_ps(r00,vftabscale);
329 vfitab = _mm_cvttps_epi32(rt);
330 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
331 vfitab = _mm_slli_epi32(vfitab,3);
333 /* CUBIC SPLINE TABLE DISPERSION */
334 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
335 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
336 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
337 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
338 _MM_TRANSPOSE4_PS(Y,F,G,H);
339 Heps = _mm_mul_ps(vfeps,H);
340 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
341 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
342 vvdw6 = _mm_mul_ps(c6_00,VV);
343 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
344 fvdw6 = _mm_mul_ps(c6_00,FF);
346 /* CUBIC SPLINE TABLE REPULSION */
347 vfitab = _mm_add_epi32(vfitab,ifour);
348 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
349 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
350 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
351 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
352 _MM_TRANSPOSE4_PS(Y,F,G,H);
353 Heps = _mm_mul_ps(vfeps,H);
354 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
355 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
356 vvdw12 = _mm_mul_ps(c12_00,VV);
357 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
358 fvdw12 = _mm_mul_ps(c12_00,FF);
359 vvdw = _mm_add_ps(vvdw12,vvdw6);
360 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
362 /* Update potential sum for this i atom from the interaction with this j atom. */
363 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
367 /* Calculate temporary vectorial force */
368 tx = _mm_mul_ps(fscal,dx00);
369 ty = _mm_mul_ps(fscal,dy00);
370 tz = _mm_mul_ps(fscal,dz00);
372 /* Update vectorial force */
373 fix0 = _mm_add_ps(fix0,tx);
374 fiy0 = _mm_add_ps(fiy0,ty);
375 fiz0 = _mm_add_ps(fiz0,tz);
377 fjx0 = _mm_add_ps(fjx0,tx);
378 fjy0 = _mm_add_ps(fjy0,ty);
379 fjz0 = _mm_add_ps(fjz0,tz);
381 /**************************
382 * CALCULATE INTERACTIONS *
383 **************************/
385 /* REACTION-FIELD ELECTROSTATICS */
386 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
387 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
389 /* Update potential sum for this i atom from the interaction with this j atom. */
390 velecsum = _mm_add_ps(velecsum,velec);
394 /* Calculate temporary vectorial force */
395 tx = _mm_mul_ps(fscal,dx11);
396 ty = _mm_mul_ps(fscal,dy11);
397 tz = _mm_mul_ps(fscal,dz11);
399 /* Update vectorial force */
400 fix1 = _mm_add_ps(fix1,tx);
401 fiy1 = _mm_add_ps(fiy1,ty);
402 fiz1 = _mm_add_ps(fiz1,tz);
404 fjx1 = _mm_add_ps(fjx1,tx);
405 fjy1 = _mm_add_ps(fjy1,ty);
406 fjz1 = _mm_add_ps(fjz1,tz);
408 /**************************
409 * CALCULATE INTERACTIONS *
410 **************************/
412 /* REACTION-FIELD ELECTROSTATICS */
413 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
414 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
416 /* Update potential sum for this i atom from the interaction with this j atom. */
417 velecsum = _mm_add_ps(velecsum,velec);
421 /* Calculate temporary vectorial force */
422 tx = _mm_mul_ps(fscal,dx12);
423 ty = _mm_mul_ps(fscal,dy12);
424 tz = _mm_mul_ps(fscal,dz12);
426 /* Update vectorial force */
427 fix1 = _mm_add_ps(fix1,tx);
428 fiy1 = _mm_add_ps(fiy1,ty);
429 fiz1 = _mm_add_ps(fiz1,tz);
431 fjx2 = _mm_add_ps(fjx2,tx);
432 fjy2 = _mm_add_ps(fjy2,ty);
433 fjz2 = _mm_add_ps(fjz2,tz);
435 /**************************
436 * CALCULATE INTERACTIONS *
437 **************************/
439 /* REACTION-FIELD ELECTROSTATICS */
440 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
441 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
443 /* Update potential sum for this i atom from the interaction with this j atom. */
444 velecsum = _mm_add_ps(velecsum,velec);
448 /* Calculate temporary vectorial force */
449 tx = _mm_mul_ps(fscal,dx13);
450 ty = _mm_mul_ps(fscal,dy13);
451 tz = _mm_mul_ps(fscal,dz13);
453 /* Update vectorial force */
454 fix1 = _mm_add_ps(fix1,tx);
455 fiy1 = _mm_add_ps(fiy1,ty);
456 fiz1 = _mm_add_ps(fiz1,tz);
458 fjx3 = _mm_add_ps(fjx3,tx);
459 fjy3 = _mm_add_ps(fjy3,ty);
460 fjz3 = _mm_add_ps(fjz3,tz);
462 /**************************
463 * CALCULATE INTERACTIONS *
464 **************************/
466 /* REACTION-FIELD ELECTROSTATICS */
467 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
468 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
470 /* Update potential sum for this i atom from the interaction with this j atom. */
471 velecsum = _mm_add_ps(velecsum,velec);
475 /* Calculate temporary vectorial force */
476 tx = _mm_mul_ps(fscal,dx21);
477 ty = _mm_mul_ps(fscal,dy21);
478 tz = _mm_mul_ps(fscal,dz21);
480 /* Update vectorial force */
481 fix2 = _mm_add_ps(fix2,tx);
482 fiy2 = _mm_add_ps(fiy2,ty);
483 fiz2 = _mm_add_ps(fiz2,tz);
485 fjx1 = _mm_add_ps(fjx1,tx);
486 fjy1 = _mm_add_ps(fjy1,ty);
487 fjz1 = _mm_add_ps(fjz1,tz);
489 /**************************
490 * CALCULATE INTERACTIONS *
491 **************************/
493 /* REACTION-FIELD ELECTROSTATICS */
494 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
495 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
497 /* Update potential sum for this i atom from the interaction with this j atom. */
498 velecsum = _mm_add_ps(velecsum,velec);
502 /* Calculate temporary vectorial force */
503 tx = _mm_mul_ps(fscal,dx22);
504 ty = _mm_mul_ps(fscal,dy22);
505 tz = _mm_mul_ps(fscal,dz22);
507 /* Update vectorial force */
508 fix2 = _mm_add_ps(fix2,tx);
509 fiy2 = _mm_add_ps(fiy2,ty);
510 fiz2 = _mm_add_ps(fiz2,tz);
512 fjx2 = _mm_add_ps(fjx2,tx);
513 fjy2 = _mm_add_ps(fjy2,ty);
514 fjz2 = _mm_add_ps(fjz2,tz);
516 /**************************
517 * CALCULATE INTERACTIONS *
518 **************************/
520 /* REACTION-FIELD ELECTROSTATICS */
521 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
522 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
524 /* Update potential sum for this i atom from the interaction with this j atom. */
525 velecsum = _mm_add_ps(velecsum,velec);
529 /* Calculate temporary vectorial force */
530 tx = _mm_mul_ps(fscal,dx23);
531 ty = _mm_mul_ps(fscal,dy23);
532 tz = _mm_mul_ps(fscal,dz23);
534 /* Update vectorial force */
535 fix2 = _mm_add_ps(fix2,tx);
536 fiy2 = _mm_add_ps(fiy2,ty);
537 fiz2 = _mm_add_ps(fiz2,tz);
539 fjx3 = _mm_add_ps(fjx3,tx);
540 fjy3 = _mm_add_ps(fjy3,ty);
541 fjz3 = _mm_add_ps(fjz3,tz);
543 /**************************
544 * CALCULATE INTERACTIONS *
545 **************************/
547 /* REACTION-FIELD ELECTROSTATICS */
548 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
549 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
551 /* Update potential sum for this i atom from the interaction with this j atom. */
552 velecsum = _mm_add_ps(velecsum,velec);
556 /* Calculate temporary vectorial force */
557 tx = _mm_mul_ps(fscal,dx31);
558 ty = _mm_mul_ps(fscal,dy31);
559 tz = _mm_mul_ps(fscal,dz31);
561 /* Update vectorial force */
562 fix3 = _mm_add_ps(fix3,tx);
563 fiy3 = _mm_add_ps(fiy3,ty);
564 fiz3 = _mm_add_ps(fiz3,tz);
566 fjx1 = _mm_add_ps(fjx1,tx);
567 fjy1 = _mm_add_ps(fjy1,ty);
568 fjz1 = _mm_add_ps(fjz1,tz);
570 /**************************
571 * CALCULATE INTERACTIONS *
572 **************************/
574 /* REACTION-FIELD ELECTROSTATICS */
575 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
576 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
578 /* Update potential sum for this i atom from the interaction with this j atom. */
579 velecsum = _mm_add_ps(velecsum,velec);
583 /* Calculate temporary vectorial force */
584 tx = _mm_mul_ps(fscal,dx32);
585 ty = _mm_mul_ps(fscal,dy32);
586 tz = _mm_mul_ps(fscal,dz32);
588 /* Update vectorial force */
589 fix3 = _mm_add_ps(fix3,tx);
590 fiy3 = _mm_add_ps(fiy3,ty);
591 fiz3 = _mm_add_ps(fiz3,tz);
593 fjx2 = _mm_add_ps(fjx2,tx);
594 fjy2 = _mm_add_ps(fjy2,ty);
595 fjz2 = _mm_add_ps(fjz2,tz);
597 /**************************
598 * CALCULATE INTERACTIONS *
599 **************************/
601 /* REACTION-FIELD ELECTROSTATICS */
602 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
603 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
605 /* Update potential sum for this i atom from the interaction with this j atom. */
606 velecsum = _mm_add_ps(velecsum,velec);
610 /* Calculate temporary vectorial force */
611 tx = _mm_mul_ps(fscal,dx33);
612 ty = _mm_mul_ps(fscal,dy33);
613 tz = _mm_mul_ps(fscal,dz33);
615 /* Update vectorial force */
616 fix3 = _mm_add_ps(fix3,tx);
617 fiy3 = _mm_add_ps(fiy3,ty);
618 fiz3 = _mm_add_ps(fiz3,tz);
620 fjx3 = _mm_add_ps(fjx3,tx);
621 fjy3 = _mm_add_ps(fjy3,ty);
622 fjz3 = _mm_add_ps(fjz3,tz);
624 fjptrA = f+j_coord_offsetA;
625 fjptrB = f+j_coord_offsetB;
626 fjptrC = f+j_coord_offsetC;
627 fjptrD = f+j_coord_offsetD;
629 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
630 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
631 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
633 /* Inner loop uses 347 flops */
639 /* Get j neighbor index, and coordinate index */
640 jnrlistA = jjnr[jidx];
641 jnrlistB = jjnr[jidx+1];
642 jnrlistC = jjnr[jidx+2];
643 jnrlistD = jjnr[jidx+3];
644 /* Sign of each element will be negative for non-real atoms.
645 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
646 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
648 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
649 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
650 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
651 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
652 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
653 j_coord_offsetA = DIM*jnrA;
654 j_coord_offsetB = DIM*jnrB;
655 j_coord_offsetC = DIM*jnrC;
656 j_coord_offsetD = DIM*jnrD;
658 /* load j atom coordinates */
659 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
660 x+j_coord_offsetC,x+j_coord_offsetD,
661 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
662 &jy2,&jz2,&jx3,&jy3,&jz3);
664 /* Calculate displacement vector */
665 dx00 = _mm_sub_ps(ix0,jx0);
666 dy00 = _mm_sub_ps(iy0,jy0);
667 dz00 = _mm_sub_ps(iz0,jz0);
668 dx11 = _mm_sub_ps(ix1,jx1);
669 dy11 = _mm_sub_ps(iy1,jy1);
670 dz11 = _mm_sub_ps(iz1,jz1);
671 dx12 = _mm_sub_ps(ix1,jx2);
672 dy12 = _mm_sub_ps(iy1,jy2);
673 dz12 = _mm_sub_ps(iz1,jz2);
674 dx13 = _mm_sub_ps(ix1,jx3);
675 dy13 = _mm_sub_ps(iy1,jy3);
676 dz13 = _mm_sub_ps(iz1,jz3);
677 dx21 = _mm_sub_ps(ix2,jx1);
678 dy21 = _mm_sub_ps(iy2,jy1);
679 dz21 = _mm_sub_ps(iz2,jz1);
680 dx22 = _mm_sub_ps(ix2,jx2);
681 dy22 = _mm_sub_ps(iy2,jy2);
682 dz22 = _mm_sub_ps(iz2,jz2);
683 dx23 = _mm_sub_ps(ix2,jx3);
684 dy23 = _mm_sub_ps(iy2,jy3);
685 dz23 = _mm_sub_ps(iz2,jz3);
686 dx31 = _mm_sub_ps(ix3,jx1);
687 dy31 = _mm_sub_ps(iy3,jy1);
688 dz31 = _mm_sub_ps(iz3,jz1);
689 dx32 = _mm_sub_ps(ix3,jx2);
690 dy32 = _mm_sub_ps(iy3,jy2);
691 dz32 = _mm_sub_ps(iz3,jz2);
692 dx33 = _mm_sub_ps(ix3,jx3);
693 dy33 = _mm_sub_ps(iy3,jy3);
694 dz33 = _mm_sub_ps(iz3,jz3);
696 /* Calculate squared distance and things based on it */
697 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
698 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
699 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
700 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
701 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
702 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
703 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
704 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
705 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
706 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
708 rinv00 = gmx_mm_invsqrt_ps(rsq00);
709 rinv11 = gmx_mm_invsqrt_ps(rsq11);
710 rinv12 = gmx_mm_invsqrt_ps(rsq12);
711 rinv13 = gmx_mm_invsqrt_ps(rsq13);
712 rinv21 = gmx_mm_invsqrt_ps(rsq21);
713 rinv22 = gmx_mm_invsqrt_ps(rsq22);
714 rinv23 = gmx_mm_invsqrt_ps(rsq23);
715 rinv31 = gmx_mm_invsqrt_ps(rsq31);
716 rinv32 = gmx_mm_invsqrt_ps(rsq32);
717 rinv33 = gmx_mm_invsqrt_ps(rsq33);
719 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
720 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
721 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
722 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
723 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
724 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
725 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
726 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
727 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
729 fjx0 = _mm_setzero_ps();
730 fjy0 = _mm_setzero_ps();
731 fjz0 = _mm_setzero_ps();
732 fjx1 = _mm_setzero_ps();
733 fjy1 = _mm_setzero_ps();
734 fjz1 = _mm_setzero_ps();
735 fjx2 = _mm_setzero_ps();
736 fjy2 = _mm_setzero_ps();
737 fjz2 = _mm_setzero_ps();
738 fjx3 = _mm_setzero_ps();
739 fjy3 = _mm_setzero_ps();
740 fjz3 = _mm_setzero_ps();
742 /**************************
743 * CALCULATE INTERACTIONS *
744 **************************/
746 r00 = _mm_mul_ps(rsq00,rinv00);
747 r00 = _mm_andnot_ps(dummy_mask,r00);
749 /* Calculate table index by multiplying r with table scale and truncate to integer */
750 rt = _mm_mul_ps(r00,vftabscale);
751 vfitab = _mm_cvttps_epi32(rt);
752 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
753 vfitab = _mm_slli_epi32(vfitab,3);
755 /* CUBIC SPLINE TABLE DISPERSION */
756 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
757 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
758 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
759 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
760 _MM_TRANSPOSE4_PS(Y,F,G,H);
761 Heps = _mm_mul_ps(vfeps,H);
762 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
763 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
764 vvdw6 = _mm_mul_ps(c6_00,VV);
765 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
766 fvdw6 = _mm_mul_ps(c6_00,FF);
768 /* CUBIC SPLINE TABLE REPULSION */
769 vfitab = _mm_add_epi32(vfitab,ifour);
770 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
771 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
772 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
773 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
774 _MM_TRANSPOSE4_PS(Y,F,G,H);
775 Heps = _mm_mul_ps(vfeps,H);
776 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
777 VV = _mm_add_ps(Y,_mm_mul_ps(vfeps,Fp));
778 vvdw12 = _mm_mul_ps(c12_00,VV);
779 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
780 fvdw12 = _mm_mul_ps(c12_00,FF);
781 vvdw = _mm_add_ps(vvdw12,vvdw6);
782 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
784 /* Update potential sum for this i atom from the interaction with this j atom. */
785 vvdw = _mm_andnot_ps(dummy_mask,vvdw);
786 vvdwsum = _mm_add_ps(vvdwsum,vvdw);
790 fscal = _mm_andnot_ps(dummy_mask,fscal);
792 /* Calculate temporary vectorial force */
793 tx = _mm_mul_ps(fscal,dx00);
794 ty = _mm_mul_ps(fscal,dy00);
795 tz = _mm_mul_ps(fscal,dz00);
797 /* Update vectorial force */
798 fix0 = _mm_add_ps(fix0,tx);
799 fiy0 = _mm_add_ps(fiy0,ty);
800 fiz0 = _mm_add_ps(fiz0,tz);
802 fjx0 = _mm_add_ps(fjx0,tx);
803 fjy0 = _mm_add_ps(fjy0,ty);
804 fjz0 = _mm_add_ps(fjz0,tz);
806 /**************************
807 * CALCULATE INTERACTIONS *
808 **************************/
810 /* REACTION-FIELD ELECTROSTATICS */
811 velec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_add_ps(rinv11,_mm_mul_ps(krf,rsq11)),crf));
812 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
814 /* Update potential sum for this i atom from the interaction with this j atom. */
815 velec = _mm_andnot_ps(dummy_mask,velec);
816 velecsum = _mm_add_ps(velecsum,velec);
820 fscal = _mm_andnot_ps(dummy_mask,fscal);
822 /* Calculate temporary vectorial force */
823 tx = _mm_mul_ps(fscal,dx11);
824 ty = _mm_mul_ps(fscal,dy11);
825 tz = _mm_mul_ps(fscal,dz11);
827 /* Update vectorial force */
828 fix1 = _mm_add_ps(fix1,tx);
829 fiy1 = _mm_add_ps(fiy1,ty);
830 fiz1 = _mm_add_ps(fiz1,tz);
832 fjx1 = _mm_add_ps(fjx1,tx);
833 fjy1 = _mm_add_ps(fjy1,ty);
834 fjz1 = _mm_add_ps(fjz1,tz);
836 /**************************
837 * CALCULATE INTERACTIONS *
838 **************************/
840 /* REACTION-FIELD ELECTROSTATICS */
841 velec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_add_ps(rinv12,_mm_mul_ps(krf,rsq12)),crf));
842 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
844 /* Update potential sum for this i atom from the interaction with this j atom. */
845 velec = _mm_andnot_ps(dummy_mask,velec);
846 velecsum = _mm_add_ps(velecsum,velec);
850 fscal = _mm_andnot_ps(dummy_mask,fscal);
852 /* Calculate temporary vectorial force */
853 tx = _mm_mul_ps(fscal,dx12);
854 ty = _mm_mul_ps(fscal,dy12);
855 tz = _mm_mul_ps(fscal,dz12);
857 /* Update vectorial force */
858 fix1 = _mm_add_ps(fix1,tx);
859 fiy1 = _mm_add_ps(fiy1,ty);
860 fiz1 = _mm_add_ps(fiz1,tz);
862 fjx2 = _mm_add_ps(fjx2,tx);
863 fjy2 = _mm_add_ps(fjy2,ty);
864 fjz2 = _mm_add_ps(fjz2,tz);
866 /**************************
867 * CALCULATE INTERACTIONS *
868 **************************/
870 /* REACTION-FIELD ELECTROSTATICS */
871 velec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_add_ps(rinv13,_mm_mul_ps(krf,rsq13)),crf));
872 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
874 /* Update potential sum for this i atom from the interaction with this j atom. */
875 velec = _mm_andnot_ps(dummy_mask,velec);
876 velecsum = _mm_add_ps(velecsum,velec);
880 fscal = _mm_andnot_ps(dummy_mask,fscal);
882 /* Calculate temporary vectorial force */
883 tx = _mm_mul_ps(fscal,dx13);
884 ty = _mm_mul_ps(fscal,dy13);
885 tz = _mm_mul_ps(fscal,dz13);
887 /* Update vectorial force */
888 fix1 = _mm_add_ps(fix1,tx);
889 fiy1 = _mm_add_ps(fiy1,ty);
890 fiz1 = _mm_add_ps(fiz1,tz);
892 fjx3 = _mm_add_ps(fjx3,tx);
893 fjy3 = _mm_add_ps(fjy3,ty);
894 fjz3 = _mm_add_ps(fjz3,tz);
896 /**************************
897 * CALCULATE INTERACTIONS *
898 **************************/
900 /* REACTION-FIELD ELECTROSTATICS */
901 velec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_add_ps(rinv21,_mm_mul_ps(krf,rsq21)),crf));
902 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
904 /* Update potential sum for this i atom from the interaction with this j atom. */
905 velec = _mm_andnot_ps(dummy_mask,velec);
906 velecsum = _mm_add_ps(velecsum,velec);
910 fscal = _mm_andnot_ps(dummy_mask,fscal);
912 /* Calculate temporary vectorial force */
913 tx = _mm_mul_ps(fscal,dx21);
914 ty = _mm_mul_ps(fscal,dy21);
915 tz = _mm_mul_ps(fscal,dz21);
917 /* Update vectorial force */
918 fix2 = _mm_add_ps(fix2,tx);
919 fiy2 = _mm_add_ps(fiy2,ty);
920 fiz2 = _mm_add_ps(fiz2,tz);
922 fjx1 = _mm_add_ps(fjx1,tx);
923 fjy1 = _mm_add_ps(fjy1,ty);
924 fjz1 = _mm_add_ps(fjz1,tz);
926 /**************************
927 * CALCULATE INTERACTIONS *
928 **************************/
930 /* REACTION-FIELD ELECTROSTATICS */
931 velec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_add_ps(rinv22,_mm_mul_ps(krf,rsq22)),crf));
932 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
934 /* Update potential sum for this i atom from the interaction with this j atom. */
935 velec = _mm_andnot_ps(dummy_mask,velec);
936 velecsum = _mm_add_ps(velecsum,velec);
940 fscal = _mm_andnot_ps(dummy_mask,fscal);
942 /* Calculate temporary vectorial force */
943 tx = _mm_mul_ps(fscal,dx22);
944 ty = _mm_mul_ps(fscal,dy22);
945 tz = _mm_mul_ps(fscal,dz22);
947 /* Update vectorial force */
948 fix2 = _mm_add_ps(fix2,tx);
949 fiy2 = _mm_add_ps(fiy2,ty);
950 fiz2 = _mm_add_ps(fiz2,tz);
952 fjx2 = _mm_add_ps(fjx2,tx);
953 fjy2 = _mm_add_ps(fjy2,ty);
954 fjz2 = _mm_add_ps(fjz2,tz);
956 /**************************
957 * CALCULATE INTERACTIONS *
958 **************************/
960 /* REACTION-FIELD ELECTROSTATICS */
961 velec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_add_ps(rinv23,_mm_mul_ps(krf,rsq23)),crf));
962 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
964 /* Update potential sum for this i atom from the interaction with this j atom. */
965 velec = _mm_andnot_ps(dummy_mask,velec);
966 velecsum = _mm_add_ps(velecsum,velec);
970 fscal = _mm_andnot_ps(dummy_mask,fscal);
972 /* Calculate temporary vectorial force */
973 tx = _mm_mul_ps(fscal,dx23);
974 ty = _mm_mul_ps(fscal,dy23);
975 tz = _mm_mul_ps(fscal,dz23);
977 /* Update vectorial force */
978 fix2 = _mm_add_ps(fix2,tx);
979 fiy2 = _mm_add_ps(fiy2,ty);
980 fiz2 = _mm_add_ps(fiz2,tz);
982 fjx3 = _mm_add_ps(fjx3,tx);
983 fjy3 = _mm_add_ps(fjy3,ty);
984 fjz3 = _mm_add_ps(fjz3,tz);
986 /**************************
987 * CALCULATE INTERACTIONS *
988 **************************/
990 /* REACTION-FIELD ELECTROSTATICS */
991 velec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_add_ps(rinv31,_mm_mul_ps(krf,rsq31)),crf));
992 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
994 /* Update potential sum for this i atom from the interaction with this j atom. */
995 velec = _mm_andnot_ps(dummy_mask,velec);
996 velecsum = _mm_add_ps(velecsum,velec);
1000 fscal = _mm_andnot_ps(dummy_mask,fscal);
1002 /* Calculate temporary vectorial force */
1003 tx = _mm_mul_ps(fscal,dx31);
1004 ty = _mm_mul_ps(fscal,dy31);
1005 tz = _mm_mul_ps(fscal,dz31);
1007 /* Update vectorial force */
1008 fix3 = _mm_add_ps(fix3,tx);
1009 fiy3 = _mm_add_ps(fiy3,ty);
1010 fiz3 = _mm_add_ps(fiz3,tz);
1012 fjx1 = _mm_add_ps(fjx1,tx);
1013 fjy1 = _mm_add_ps(fjy1,ty);
1014 fjz1 = _mm_add_ps(fjz1,tz);
1016 /**************************
1017 * CALCULATE INTERACTIONS *
1018 **************************/
1020 /* REACTION-FIELD ELECTROSTATICS */
1021 velec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_add_ps(rinv32,_mm_mul_ps(krf,rsq32)),crf));
1022 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1024 /* Update potential sum for this i atom from the interaction with this j atom. */
1025 velec = _mm_andnot_ps(dummy_mask,velec);
1026 velecsum = _mm_add_ps(velecsum,velec);
1030 fscal = _mm_andnot_ps(dummy_mask,fscal);
1032 /* Calculate temporary vectorial force */
1033 tx = _mm_mul_ps(fscal,dx32);
1034 ty = _mm_mul_ps(fscal,dy32);
1035 tz = _mm_mul_ps(fscal,dz32);
1037 /* Update vectorial force */
1038 fix3 = _mm_add_ps(fix3,tx);
1039 fiy3 = _mm_add_ps(fiy3,ty);
1040 fiz3 = _mm_add_ps(fiz3,tz);
1042 fjx2 = _mm_add_ps(fjx2,tx);
1043 fjy2 = _mm_add_ps(fjy2,ty);
1044 fjz2 = _mm_add_ps(fjz2,tz);
1046 /**************************
1047 * CALCULATE INTERACTIONS *
1048 **************************/
1050 /* REACTION-FIELD ELECTROSTATICS */
1051 velec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_add_ps(rinv33,_mm_mul_ps(krf,rsq33)),crf));
1052 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1054 /* Update potential sum for this i atom from the interaction with this j atom. */
1055 velec = _mm_andnot_ps(dummy_mask,velec);
1056 velecsum = _mm_add_ps(velecsum,velec);
1060 fscal = _mm_andnot_ps(dummy_mask,fscal);
1062 /* Calculate temporary vectorial force */
1063 tx = _mm_mul_ps(fscal,dx33);
1064 ty = _mm_mul_ps(fscal,dy33);
1065 tz = _mm_mul_ps(fscal,dz33);
1067 /* Update vectorial force */
1068 fix3 = _mm_add_ps(fix3,tx);
1069 fiy3 = _mm_add_ps(fiy3,ty);
1070 fiz3 = _mm_add_ps(fiz3,tz);
1072 fjx3 = _mm_add_ps(fjx3,tx);
1073 fjy3 = _mm_add_ps(fjy3,ty);
1074 fjz3 = _mm_add_ps(fjz3,tz);
1076 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
1077 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
1078 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
1079 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
1081 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1082 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1083 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1085 /* Inner loop uses 348 flops */
1088 /* End of innermost loop */
1090 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
1091 f+i_coord_offset,fshift+i_shift_offset);
1094 /* Update potential energies */
1095 gmx_mm_update_1pot_ps(velecsum,kernel_data->energygrp_elec+ggid);
1096 gmx_mm_update_1pot_ps(vvdwsum,kernel_data->energygrp_vdw+ggid);
1098 /* Increment number of inner iterations */
1099 inneriter += j_index_end - j_index_start;
1101 /* Outer loop uses 26 flops */
1104 /* Increment number of outer iterations */
1107 /* Update outer/inner flops */
1109 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_VF,outeriter*26 + inneriter*348);
1112 * Gromacs nonbonded kernel: nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse4_1_single
1113 * Electrostatics interaction: ReactionField
1114 * VdW interaction: CubicSplineTable
1115 * Geometry: Water4-Water4
1116 * Calculate force/pot: Force
1119 nb_kernel_ElecRF_VdwCSTab_GeomW4W4_F_sse4_1_single
1120 (t_nblist * gmx_restrict nlist,
1121 rvec * gmx_restrict xx,
1122 rvec * gmx_restrict ff,
1123 t_forcerec * gmx_restrict fr,
1124 t_mdatoms * gmx_restrict mdatoms,
1125 nb_kernel_data_t gmx_unused * gmx_restrict kernel_data,
1126 t_nrnb * gmx_restrict nrnb)
1128 /* Suffixes 0,1,2,3 refer to particle indices for waters in the inner or outer loop, or
1129 * just 0 for non-waters.
1130 * Suffixes A,B,C,D refer to j loop unrolling done with SSE, e.g. for the four different
1131 * jnr indices corresponding to data put in the four positions in the SIMD register.
1133 int i_shift_offset,i_coord_offset,outeriter,inneriter;
1134 int j_index_start,j_index_end,jidx,nri,inr,ggid,iidx;
1135 int jnrA,jnrB,jnrC,jnrD;
1136 int jnrlistA,jnrlistB,jnrlistC,jnrlistD;
1137 int j_coord_offsetA,j_coord_offsetB,j_coord_offsetC,j_coord_offsetD;
1138 int *iinr,*jindex,*jjnr,*shiftidx,*gid;
1139 real rcutoff_scalar;
1140 real *shiftvec,*fshift,*x,*f;
1141 real *fjptrA,*fjptrB,*fjptrC,*fjptrD;
1142 real scratch[4*DIM];
1143 __m128 tx,ty,tz,fscal,rcutoff,rcutoff2,jidxall;
1145 __m128 ix0,iy0,iz0,fix0,fiy0,fiz0,iq0,isai0;
1147 __m128 ix1,iy1,iz1,fix1,fiy1,fiz1,iq1,isai1;
1149 __m128 ix2,iy2,iz2,fix2,fiy2,fiz2,iq2,isai2;
1151 __m128 ix3,iy3,iz3,fix3,fiy3,fiz3,iq3,isai3;
1152 int vdwjidx0A,vdwjidx0B,vdwjidx0C,vdwjidx0D;
1153 __m128 jx0,jy0,jz0,fjx0,fjy0,fjz0,jq0,isaj0;
1154 int vdwjidx1A,vdwjidx1B,vdwjidx1C,vdwjidx1D;
1155 __m128 jx1,jy1,jz1,fjx1,fjy1,fjz1,jq1,isaj1;
1156 int vdwjidx2A,vdwjidx2B,vdwjidx2C,vdwjidx2D;
1157 __m128 jx2,jy2,jz2,fjx2,fjy2,fjz2,jq2,isaj2;
1158 int vdwjidx3A,vdwjidx3B,vdwjidx3C,vdwjidx3D;
1159 __m128 jx3,jy3,jz3,fjx3,fjy3,fjz3,jq3,isaj3;
1160 __m128 dx00,dy00,dz00,rsq00,rinv00,rinvsq00,r00,qq00,c6_00,c12_00;
1161 __m128 dx11,dy11,dz11,rsq11,rinv11,rinvsq11,r11,qq11,c6_11,c12_11;
1162 __m128 dx12,dy12,dz12,rsq12,rinv12,rinvsq12,r12,qq12,c6_12,c12_12;
1163 __m128 dx13,dy13,dz13,rsq13,rinv13,rinvsq13,r13,qq13,c6_13,c12_13;
1164 __m128 dx21,dy21,dz21,rsq21,rinv21,rinvsq21,r21,qq21,c6_21,c12_21;
1165 __m128 dx22,dy22,dz22,rsq22,rinv22,rinvsq22,r22,qq22,c6_22,c12_22;
1166 __m128 dx23,dy23,dz23,rsq23,rinv23,rinvsq23,r23,qq23,c6_23,c12_23;
1167 __m128 dx31,dy31,dz31,rsq31,rinv31,rinvsq31,r31,qq31,c6_31,c12_31;
1168 __m128 dx32,dy32,dz32,rsq32,rinv32,rinvsq32,r32,qq32,c6_32,c12_32;
1169 __m128 dx33,dy33,dz33,rsq33,rinv33,rinvsq33,r33,qq33,c6_33,c12_33;
1170 __m128 velec,felec,velecsum,facel,crf,krf,krf2;
1173 __m128 rinvsix,rvdw,vvdw,vvdw6,vvdw12,fvdw,fvdw6,fvdw12,vvdwsum,sh_vdw_invrcut6;
1176 __m128 one_sixth = _mm_set1_ps(1.0/6.0);
1177 __m128 one_twelfth = _mm_set1_ps(1.0/12.0);
1179 __m128i ifour = _mm_set1_epi32(4);
1180 __m128 rt,vfeps,vftabscale,Y,F,G,H,Heps,Fp,VV,FF;
1182 __m128 dummy_mask,cutoff_mask;
1183 __m128 signbit = _mm_castsi128_ps( _mm_set1_epi32(0x80000000) );
1184 __m128 one = _mm_set1_ps(1.0);
1185 __m128 two = _mm_set1_ps(2.0);
1191 jindex = nlist->jindex;
1193 shiftidx = nlist->shift;
1195 shiftvec = fr->shift_vec[0];
1196 fshift = fr->fshift[0];
1197 facel = _mm_set1_ps(fr->epsfac);
1198 charge = mdatoms->chargeA;
1199 krf = _mm_set1_ps(fr->ic->k_rf);
1200 krf2 = _mm_set1_ps(fr->ic->k_rf*2.0);
1201 crf = _mm_set1_ps(fr->ic->c_rf);
1202 nvdwtype = fr->ntype;
1203 vdwparam = fr->nbfp;
1204 vdwtype = mdatoms->typeA;
1206 vftab = kernel_data->table_vdw->data;
1207 vftabscale = _mm_set1_ps(kernel_data->table_vdw->scale);
1209 /* Setup water-specific parameters */
1210 inr = nlist->iinr[0];
1211 iq1 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+1]));
1212 iq2 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+2]));
1213 iq3 = _mm_mul_ps(facel,_mm_set1_ps(charge[inr+3]));
1214 vdwioffset0 = 2*nvdwtype*vdwtype[inr+0];
1216 jq1 = _mm_set1_ps(charge[inr+1]);
1217 jq2 = _mm_set1_ps(charge[inr+2]);
1218 jq3 = _mm_set1_ps(charge[inr+3]);
1219 vdwjidx0A = 2*vdwtype[inr+0];
1220 c6_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A]);
1221 c12_00 = _mm_set1_ps(vdwparam[vdwioffset0+vdwjidx0A+1]);
1222 qq11 = _mm_mul_ps(iq1,jq1);
1223 qq12 = _mm_mul_ps(iq1,jq2);
1224 qq13 = _mm_mul_ps(iq1,jq3);
1225 qq21 = _mm_mul_ps(iq2,jq1);
1226 qq22 = _mm_mul_ps(iq2,jq2);
1227 qq23 = _mm_mul_ps(iq2,jq3);
1228 qq31 = _mm_mul_ps(iq3,jq1);
1229 qq32 = _mm_mul_ps(iq3,jq2);
1230 qq33 = _mm_mul_ps(iq3,jq3);
1232 /* Avoid stupid compiler warnings */
1233 jnrA = jnrB = jnrC = jnrD = 0;
1234 j_coord_offsetA = 0;
1235 j_coord_offsetB = 0;
1236 j_coord_offsetC = 0;
1237 j_coord_offsetD = 0;
1242 for(iidx=0;iidx<4*DIM;iidx++)
1244 scratch[iidx] = 0.0;
1247 /* Start outer loop over neighborlists */
1248 for(iidx=0; iidx<nri; iidx++)
1250 /* Load shift vector for this list */
1251 i_shift_offset = DIM*shiftidx[iidx];
1253 /* Load limits for loop over neighbors */
1254 j_index_start = jindex[iidx];
1255 j_index_end = jindex[iidx+1];
1257 /* Get outer coordinate index */
1259 i_coord_offset = DIM*inr;
1261 /* Load i particle coords and add shift vector */
1262 gmx_mm_load_shift_and_4rvec_broadcast_ps(shiftvec+i_shift_offset,x+i_coord_offset,
1263 &ix0,&iy0,&iz0,&ix1,&iy1,&iz1,&ix2,&iy2,&iz2,&ix3,&iy3,&iz3);
1265 fix0 = _mm_setzero_ps();
1266 fiy0 = _mm_setzero_ps();
1267 fiz0 = _mm_setzero_ps();
1268 fix1 = _mm_setzero_ps();
1269 fiy1 = _mm_setzero_ps();
1270 fiz1 = _mm_setzero_ps();
1271 fix2 = _mm_setzero_ps();
1272 fiy2 = _mm_setzero_ps();
1273 fiz2 = _mm_setzero_ps();
1274 fix3 = _mm_setzero_ps();
1275 fiy3 = _mm_setzero_ps();
1276 fiz3 = _mm_setzero_ps();
1278 /* Start inner kernel loop */
1279 for(jidx=j_index_start; jidx<j_index_end && jjnr[jidx+3]>=0; jidx+=4)
1282 /* Get j neighbor index, and coordinate index */
1284 jnrB = jjnr[jidx+1];
1285 jnrC = jjnr[jidx+2];
1286 jnrD = jjnr[jidx+3];
1287 j_coord_offsetA = DIM*jnrA;
1288 j_coord_offsetB = DIM*jnrB;
1289 j_coord_offsetC = DIM*jnrC;
1290 j_coord_offsetD = DIM*jnrD;
1292 /* load j atom coordinates */
1293 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1294 x+j_coord_offsetC,x+j_coord_offsetD,
1295 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1296 &jy2,&jz2,&jx3,&jy3,&jz3);
1298 /* Calculate displacement vector */
1299 dx00 = _mm_sub_ps(ix0,jx0);
1300 dy00 = _mm_sub_ps(iy0,jy0);
1301 dz00 = _mm_sub_ps(iz0,jz0);
1302 dx11 = _mm_sub_ps(ix1,jx1);
1303 dy11 = _mm_sub_ps(iy1,jy1);
1304 dz11 = _mm_sub_ps(iz1,jz1);
1305 dx12 = _mm_sub_ps(ix1,jx2);
1306 dy12 = _mm_sub_ps(iy1,jy2);
1307 dz12 = _mm_sub_ps(iz1,jz2);
1308 dx13 = _mm_sub_ps(ix1,jx3);
1309 dy13 = _mm_sub_ps(iy1,jy3);
1310 dz13 = _mm_sub_ps(iz1,jz3);
1311 dx21 = _mm_sub_ps(ix2,jx1);
1312 dy21 = _mm_sub_ps(iy2,jy1);
1313 dz21 = _mm_sub_ps(iz2,jz1);
1314 dx22 = _mm_sub_ps(ix2,jx2);
1315 dy22 = _mm_sub_ps(iy2,jy2);
1316 dz22 = _mm_sub_ps(iz2,jz2);
1317 dx23 = _mm_sub_ps(ix2,jx3);
1318 dy23 = _mm_sub_ps(iy2,jy3);
1319 dz23 = _mm_sub_ps(iz2,jz3);
1320 dx31 = _mm_sub_ps(ix3,jx1);
1321 dy31 = _mm_sub_ps(iy3,jy1);
1322 dz31 = _mm_sub_ps(iz3,jz1);
1323 dx32 = _mm_sub_ps(ix3,jx2);
1324 dy32 = _mm_sub_ps(iy3,jy2);
1325 dz32 = _mm_sub_ps(iz3,jz2);
1326 dx33 = _mm_sub_ps(ix3,jx3);
1327 dy33 = _mm_sub_ps(iy3,jy3);
1328 dz33 = _mm_sub_ps(iz3,jz3);
1330 /* Calculate squared distance and things based on it */
1331 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1332 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1333 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1334 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1335 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1336 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1337 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1338 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1339 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1340 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1342 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1343 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1344 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1345 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1346 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1347 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1348 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1349 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1350 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1351 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1353 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1354 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1355 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1356 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1357 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1358 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1359 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1360 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1361 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1363 fjx0 = _mm_setzero_ps();
1364 fjy0 = _mm_setzero_ps();
1365 fjz0 = _mm_setzero_ps();
1366 fjx1 = _mm_setzero_ps();
1367 fjy1 = _mm_setzero_ps();
1368 fjz1 = _mm_setzero_ps();
1369 fjx2 = _mm_setzero_ps();
1370 fjy2 = _mm_setzero_ps();
1371 fjz2 = _mm_setzero_ps();
1372 fjx3 = _mm_setzero_ps();
1373 fjy3 = _mm_setzero_ps();
1374 fjz3 = _mm_setzero_ps();
1376 /**************************
1377 * CALCULATE INTERACTIONS *
1378 **************************/
1380 r00 = _mm_mul_ps(rsq00,rinv00);
1382 /* Calculate table index by multiplying r with table scale and truncate to integer */
1383 rt = _mm_mul_ps(r00,vftabscale);
1384 vfitab = _mm_cvttps_epi32(rt);
1385 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1386 vfitab = _mm_slli_epi32(vfitab,3);
1388 /* CUBIC SPLINE TABLE DISPERSION */
1389 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1390 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1391 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1392 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1393 _MM_TRANSPOSE4_PS(Y,F,G,H);
1394 Heps = _mm_mul_ps(vfeps,H);
1395 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1396 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1397 fvdw6 = _mm_mul_ps(c6_00,FF);
1399 /* CUBIC SPLINE TABLE REPULSION */
1400 vfitab = _mm_add_epi32(vfitab,ifour);
1401 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1402 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1403 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1404 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1405 _MM_TRANSPOSE4_PS(Y,F,G,H);
1406 Heps = _mm_mul_ps(vfeps,H);
1407 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1408 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1409 fvdw12 = _mm_mul_ps(c12_00,FF);
1410 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1414 /* Calculate temporary vectorial force */
1415 tx = _mm_mul_ps(fscal,dx00);
1416 ty = _mm_mul_ps(fscal,dy00);
1417 tz = _mm_mul_ps(fscal,dz00);
1419 /* Update vectorial force */
1420 fix0 = _mm_add_ps(fix0,tx);
1421 fiy0 = _mm_add_ps(fiy0,ty);
1422 fiz0 = _mm_add_ps(fiz0,tz);
1424 fjx0 = _mm_add_ps(fjx0,tx);
1425 fjy0 = _mm_add_ps(fjy0,ty);
1426 fjz0 = _mm_add_ps(fjz0,tz);
1428 /**************************
1429 * CALCULATE INTERACTIONS *
1430 **************************/
1432 /* REACTION-FIELD ELECTROSTATICS */
1433 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1437 /* Calculate temporary vectorial force */
1438 tx = _mm_mul_ps(fscal,dx11);
1439 ty = _mm_mul_ps(fscal,dy11);
1440 tz = _mm_mul_ps(fscal,dz11);
1442 /* Update vectorial force */
1443 fix1 = _mm_add_ps(fix1,tx);
1444 fiy1 = _mm_add_ps(fiy1,ty);
1445 fiz1 = _mm_add_ps(fiz1,tz);
1447 fjx1 = _mm_add_ps(fjx1,tx);
1448 fjy1 = _mm_add_ps(fjy1,ty);
1449 fjz1 = _mm_add_ps(fjz1,tz);
1451 /**************************
1452 * CALCULATE INTERACTIONS *
1453 **************************/
1455 /* REACTION-FIELD ELECTROSTATICS */
1456 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1460 /* Calculate temporary vectorial force */
1461 tx = _mm_mul_ps(fscal,dx12);
1462 ty = _mm_mul_ps(fscal,dy12);
1463 tz = _mm_mul_ps(fscal,dz12);
1465 /* Update vectorial force */
1466 fix1 = _mm_add_ps(fix1,tx);
1467 fiy1 = _mm_add_ps(fiy1,ty);
1468 fiz1 = _mm_add_ps(fiz1,tz);
1470 fjx2 = _mm_add_ps(fjx2,tx);
1471 fjy2 = _mm_add_ps(fjy2,ty);
1472 fjz2 = _mm_add_ps(fjz2,tz);
1474 /**************************
1475 * CALCULATE INTERACTIONS *
1476 **************************/
1478 /* REACTION-FIELD ELECTROSTATICS */
1479 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1483 /* Calculate temporary vectorial force */
1484 tx = _mm_mul_ps(fscal,dx13);
1485 ty = _mm_mul_ps(fscal,dy13);
1486 tz = _mm_mul_ps(fscal,dz13);
1488 /* Update vectorial force */
1489 fix1 = _mm_add_ps(fix1,tx);
1490 fiy1 = _mm_add_ps(fiy1,ty);
1491 fiz1 = _mm_add_ps(fiz1,tz);
1493 fjx3 = _mm_add_ps(fjx3,tx);
1494 fjy3 = _mm_add_ps(fjy3,ty);
1495 fjz3 = _mm_add_ps(fjz3,tz);
1497 /**************************
1498 * CALCULATE INTERACTIONS *
1499 **************************/
1501 /* REACTION-FIELD ELECTROSTATICS */
1502 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1506 /* Calculate temporary vectorial force */
1507 tx = _mm_mul_ps(fscal,dx21);
1508 ty = _mm_mul_ps(fscal,dy21);
1509 tz = _mm_mul_ps(fscal,dz21);
1511 /* Update vectorial force */
1512 fix2 = _mm_add_ps(fix2,tx);
1513 fiy2 = _mm_add_ps(fiy2,ty);
1514 fiz2 = _mm_add_ps(fiz2,tz);
1516 fjx1 = _mm_add_ps(fjx1,tx);
1517 fjy1 = _mm_add_ps(fjy1,ty);
1518 fjz1 = _mm_add_ps(fjz1,tz);
1520 /**************************
1521 * CALCULATE INTERACTIONS *
1522 **************************/
1524 /* REACTION-FIELD ELECTROSTATICS */
1525 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1529 /* Calculate temporary vectorial force */
1530 tx = _mm_mul_ps(fscal,dx22);
1531 ty = _mm_mul_ps(fscal,dy22);
1532 tz = _mm_mul_ps(fscal,dz22);
1534 /* Update vectorial force */
1535 fix2 = _mm_add_ps(fix2,tx);
1536 fiy2 = _mm_add_ps(fiy2,ty);
1537 fiz2 = _mm_add_ps(fiz2,tz);
1539 fjx2 = _mm_add_ps(fjx2,tx);
1540 fjy2 = _mm_add_ps(fjy2,ty);
1541 fjz2 = _mm_add_ps(fjz2,tz);
1543 /**************************
1544 * CALCULATE INTERACTIONS *
1545 **************************/
1547 /* REACTION-FIELD ELECTROSTATICS */
1548 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1552 /* Calculate temporary vectorial force */
1553 tx = _mm_mul_ps(fscal,dx23);
1554 ty = _mm_mul_ps(fscal,dy23);
1555 tz = _mm_mul_ps(fscal,dz23);
1557 /* Update vectorial force */
1558 fix2 = _mm_add_ps(fix2,tx);
1559 fiy2 = _mm_add_ps(fiy2,ty);
1560 fiz2 = _mm_add_ps(fiz2,tz);
1562 fjx3 = _mm_add_ps(fjx3,tx);
1563 fjy3 = _mm_add_ps(fjy3,ty);
1564 fjz3 = _mm_add_ps(fjz3,tz);
1566 /**************************
1567 * CALCULATE INTERACTIONS *
1568 **************************/
1570 /* REACTION-FIELD ELECTROSTATICS */
1571 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1575 /* Calculate temporary vectorial force */
1576 tx = _mm_mul_ps(fscal,dx31);
1577 ty = _mm_mul_ps(fscal,dy31);
1578 tz = _mm_mul_ps(fscal,dz31);
1580 /* Update vectorial force */
1581 fix3 = _mm_add_ps(fix3,tx);
1582 fiy3 = _mm_add_ps(fiy3,ty);
1583 fiz3 = _mm_add_ps(fiz3,tz);
1585 fjx1 = _mm_add_ps(fjx1,tx);
1586 fjy1 = _mm_add_ps(fjy1,ty);
1587 fjz1 = _mm_add_ps(fjz1,tz);
1589 /**************************
1590 * CALCULATE INTERACTIONS *
1591 **************************/
1593 /* REACTION-FIELD ELECTROSTATICS */
1594 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1598 /* Calculate temporary vectorial force */
1599 tx = _mm_mul_ps(fscal,dx32);
1600 ty = _mm_mul_ps(fscal,dy32);
1601 tz = _mm_mul_ps(fscal,dz32);
1603 /* Update vectorial force */
1604 fix3 = _mm_add_ps(fix3,tx);
1605 fiy3 = _mm_add_ps(fiy3,ty);
1606 fiz3 = _mm_add_ps(fiz3,tz);
1608 fjx2 = _mm_add_ps(fjx2,tx);
1609 fjy2 = _mm_add_ps(fjy2,ty);
1610 fjz2 = _mm_add_ps(fjz2,tz);
1612 /**************************
1613 * CALCULATE INTERACTIONS *
1614 **************************/
1616 /* REACTION-FIELD ELECTROSTATICS */
1617 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
1621 /* Calculate temporary vectorial force */
1622 tx = _mm_mul_ps(fscal,dx33);
1623 ty = _mm_mul_ps(fscal,dy33);
1624 tz = _mm_mul_ps(fscal,dz33);
1626 /* Update vectorial force */
1627 fix3 = _mm_add_ps(fix3,tx);
1628 fiy3 = _mm_add_ps(fiy3,ty);
1629 fiz3 = _mm_add_ps(fiz3,tz);
1631 fjx3 = _mm_add_ps(fjx3,tx);
1632 fjy3 = _mm_add_ps(fjy3,ty);
1633 fjz3 = _mm_add_ps(fjz3,tz);
1635 fjptrA = f+j_coord_offsetA;
1636 fjptrB = f+j_coord_offsetB;
1637 fjptrC = f+j_coord_offsetC;
1638 fjptrD = f+j_coord_offsetD;
1640 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
1641 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
1642 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
1644 /* Inner loop uses 294 flops */
1647 if(jidx<j_index_end)
1650 /* Get j neighbor index, and coordinate index */
1651 jnrlistA = jjnr[jidx];
1652 jnrlistB = jjnr[jidx+1];
1653 jnrlistC = jjnr[jidx+2];
1654 jnrlistD = jjnr[jidx+3];
1655 /* Sign of each element will be negative for non-real atoms.
1656 * This mask will be 0xFFFFFFFF for dummy entries and 0x0 for real ones,
1657 * so use it as val = _mm_andnot_ps(mask,val) to clear dummy entries.
1659 dummy_mask = gmx_mm_castsi128_ps(_mm_cmplt_epi32(_mm_loadu_si128((const __m128i *)(jjnr+jidx)),_mm_setzero_si128()));
1660 jnrA = (jnrlistA>=0) ? jnrlistA : 0;
1661 jnrB = (jnrlistB>=0) ? jnrlistB : 0;
1662 jnrC = (jnrlistC>=0) ? jnrlistC : 0;
1663 jnrD = (jnrlistD>=0) ? jnrlistD : 0;
1664 j_coord_offsetA = DIM*jnrA;
1665 j_coord_offsetB = DIM*jnrB;
1666 j_coord_offsetC = DIM*jnrC;
1667 j_coord_offsetD = DIM*jnrD;
1669 /* load j atom coordinates */
1670 gmx_mm_load_4rvec_4ptr_swizzle_ps(x+j_coord_offsetA,x+j_coord_offsetB,
1671 x+j_coord_offsetC,x+j_coord_offsetD,
1672 &jx0,&jy0,&jz0,&jx1,&jy1,&jz1,&jx2,
1673 &jy2,&jz2,&jx3,&jy3,&jz3);
1675 /* Calculate displacement vector */
1676 dx00 = _mm_sub_ps(ix0,jx0);
1677 dy00 = _mm_sub_ps(iy0,jy0);
1678 dz00 = _mm_sub_ps(iz0,jz0);
1679 dx11 = _mm_sub_ps(ix1,jx1);
1680 dy11 = _mm_sub_ps(iy1,jy1);
1681 dz11 = _mm_sub_ps(iz1,jz1);
1682 dx12 = _mm_sub_ps(ix1,jx2);
1683 dy12 = _mm_sub_ps(iy1,jy2);
1684 dz12 = _mm_sub_ps(iz1,jz2);
1685 dx13 = _mm_sub_ps(ix1,jx3);
1686 dy13 = _mm_sub_ps(iy1,jy3);
1687 dz13 = _mm_sub_ps(iz1,jz3);
1688 dx21 = _mm_sub_ps(ix2,jx1);
1689 dy21 = _mm_sub_ps(iy2,jy1);
1690 dz21 = _mm_sub_ps(iz2,jz1);
1691 dx22 = _mm_sub_ps(ix2,jx2);
1692 dy22 = _mm_sub_ps(iy2,jy2);
1693 dz22 = _mm_sub_ps(iz2,jz2);
1694 dx23 = _mm_sub_ps(ix2,jx3);
1695 dy23 = _mm_sub_ps(iy2,jy3);
1696 dz23 = _mm_sub_ps(iz2,jz3);
1697 dx31 = _mm_sub_ps(ix3,jx1);
1698 dy31 = _mm_sub_ps(iy3,jy1);
1699 dz31 = _mm_sub_ps(iz3,jz1);
1700 dx32 = _mm_sub_ps(ix3,jx2);
1701 dy32 = _mm_sub_ps(iy3,jy2);
1702 dz32 = _mm_sub_ps(iz3,jz2);
1703 dx33 = _mm_sub_ps(ix3,jx3);
1704 dy33 = _mm_sub_ps(iy3,jy3);
1705 dz33 = _mm_sub_ps(iz3,jz3);
1707 /* Calculate squared distance and things based on it */
1708 rsq00 = gmx_mm_calc_rsq_ps(dx00,dy00,dz00);
1709 rsq11 = gmx_mm_calc_rsq_ps(dx11,dy11,dz11);
1710 rsq12 = gmx_mm_calc_rsq_ps(dx12,dy12,dz12);
1711 rsq13 = gmx_mm_calc_rsq_ps(dx13,dy13,dz13);
1712 rsq21 = gmx_mm_calc_rsq_ps(dx21,dy21,dz21);
1713 rsq22 = gmx_mm_calc_rsq_ps(dx22,dy22,dz22);
1714 rsq23 = gmx_mm_calc_rsq_ps(dx23,dy23,dz23);
1715 rsq31 = gmx_mm_calc_rsq_ps(dx31,dy31,dz31);
1716 rsq32 = gmx_mm_calc_rsq_ps(dx32,dy32,dz32);
1717 rsq33 = gmx_mm_calc_rsq_ps(dx33,dy33,dz33);
1719 rinv00 = gmx_mm_invsqrt_ps(rsq00);
1720 rinv11 = gmx_mm_invsqrt_ps(rsq11);
1721 rinv12 = gmx_mm_invsqrt_ps(rsq12);
1722 rinv13 = gmx_mm_invsqrt_ps(rsq13);
1723 rinv21 = gmx_mm_invsqrt_ps(rsq21);
1724 rinv22 = gmx_mm_invsqrt_ps(rsq22);
1725 rinv23 = gmx_mm_invsqrt_ps(rsq23);
1726 rinv31 = gmx_mm_invsqrt_ps(rsq31);
1727 rinv32 = gmx_mm_invsqrt_ps(rsq32);
1728 rinv33 = gmx_mm_invsqrt_ps(rsq33);
1730 rinvsq11 = _mm_mul_ps(rinv11,rinv11);
1731 rinvsq12 = _mm_mul_ps(rinv12,rinv12);
1732 rinvsq13 = _mm_mul_ps(rinv13,rinv13);
1733 rinvsq21 = _mm_mul_ps(rinv21,rinv21);
1734 rinvsq22 = _mm_mul_ps(rinv22,rinv22);
1735 rinvsq23 = _mm_mul_ps(rinv23,rinv23);
1736 rinvsq31 = _mm_mul_ps(rinv31,rinv31);
1737 rinvsq32 = _mm_mul_ps(rinv32,rinv32);
1738 rinvsq33 = _mm_mul_ps(rinv33,rinv33);
1740 fjx0 = _mm_setzero_ps();
1741 fjy0 = _mm_setzero_ps();
1742 fjz0 = _mm_setzero_ps();
1743 fjx1 = _mm_setzero_ps();
1744 fjy1 = _mm_setzero_ps();
1745 fjz1 = _mm_setzero_ps();
1746 fjx2 = _mm_setzero_ps();
1747 fjy2 = _mm_setzero_ps();
1748 fjz2 = _mm_setzero_ps();
1749 fjx3 = _mm_setzero_ps();
1750 fjy3 = _mm_setzero_ps();
1751 fjz3 = _mm_setzero_ps();
1753 /**************************
1754 * CALCULATE INTERACTIONS *
1755 **************************/
1757 r00 = _mm_mul_ps(rsq00,rinv00);
1758 r00 = _mm_andnot_ps(dummy_mask,r00);
1760 /* Calculate table index by multiplying r with table scale and truncate to integer */
1761 rt = _mm_mul_ps(r00,vftabscale);
1762 vfitab = _mm_cvttps_epi32(rt);
1763 vfeps = _mm_sub_ps(rt,_mm_round_ps(rt, _MM_FROUND_FLOOR));
1764 vfitab = _mm_slli_epi32(vfitab,3);
1766 /* CUBIC SPLINE TABLE DISPERSION */
1767 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1768 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1769 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1770 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1771 _MM_TRANSPOSE4_PS(Y,F,G,H);
1772 Heps = _mm_mul_ps(vfeps,H);
1773 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1774 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1775 fvdw6 = _mm_mul_ps(c6_00,FF);
1777 /* CUBIC SPLINE TABLE REPULSION */
1778 vfitab = _mm_add_epi32(vfitab,ifour);
1779 Y = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,0) );
1780 F = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,1) );
1781 G = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,2) );
1782 H = _mm_load_ps( vftab + gmx_mm_extract_epi32(vfitab,3) );
1783 _MM_TRANSPOSE4_PS(Y,F,G,H);
1784 Heps = _mm_mul_ps(vfeps,H);
1785 Fp = _mm_add_ps(F,_mm_mul_ps(vfeps,_mm_add_ps(G,Heps)));
1786 FF = _mm_add_ps(Fp,_mm_mul_ps(vfeps,_mm_add_ps(G,_mm_add_ps(Heps,Heps))));
1787 fvdw12 = _mm_mul_ps(c12_00,FF);
1788 fvdw = _mm_xor_ps(signbit,_mm_mul_ps(_mm_add_ps(fvdw6,fvdw12),_mm_mul_ps(vftabscale,rinv00)));
1792 fscal = _mm_andnot_ps(dummy_mask,fscal);
1794 /* Calculate temporary vectorial force */
1795 tx = _mm_mul_ps(fscal,dx00);
1796 ty = _mm_mul_ps(fscal,dy00);
1797 tz = _mm_mul_ps(fscal,dz00);
1799 /* Update vectorial force */
1800 fix0 = _mm_add_ps(fix0,tx);
1801 fiy0 = _mm_add_ps(fiy0,ty);
1802 fiz0 = _mm_add_ps(fiz0,tz);
1804 fjx0 = _mm_add_ps(fjx0,tx);
1805 fjy0 = _mm_add_ps(fjy0,ty);
1806 fjz0 = _mm_add_ps(fjz0,tz);
1808 /**************************
1809 * CALCULATE INTERACTIONS *
1810 **************************/
1812 /* REACTION-FIELD ELECTROSTATICS */
1813 felec = _mm_mul_ps(qq11,_mm_sub_ps(_mm_mul_ps(rinv11,rinvsq11),krf2));
1817 fscal = _mm_andnot_ps(dummy_mask,fscal);
1819 /* Calculate temporary vectorial force */
1820 tx = _mm_mul_ps(fscal,dx11);
1821 ty = _mm_mul_ps(fscal,dy11);
1822 tz = _mm_mul_ps(fscal,dz11);
1824 /* Update vectorial force */
1825 fix1 = _mm_add_ps(fix1,tx);
1826 fiy1 = _mm_add_ps(fiy1,ty);
1827 fiz1 = _mm_add_ps(fiz1,tz);
1829 fjx1 = _mm_add_ps(fjx1,tx);
1830 fjy1 = _mm_add_ps(fjy1,ty);
1831 fjz1 = _mm_add_ps(fjz1,tz);
1833 /**************************
1834 * CALCULATE INTERACTIONS *
1835 **************************/
1837 /* REACTION-FIELD ELECTROSTATICS */
1838 felec = _mm_mul_ps(qq12,_mm_sub_ps(_mm_mul_ps(rinv12,rinvsq12),krf2));
1842 fscal = _mm_andnot_ps(dummy_mask,fscal);
1844 /* Calculate temporary vectorial force */
1845 tx = _mm_mul_ps(fscal,dx12);
1846 ty = _mm_mul_ps(fscal,dy12);
1847 tz = _mm_mul_ps(fscal,dz12);
1849 /* Update vectorial force */
1850 fix1 = _mm_add_ps(fix1,tx);
1851 fiy1 = _mm_add_ps(fiy1,ty);
1852 fiz1 = _mm_add_ps(fiz1,tz);
1854 fjx2 = _mm_add_ps(fjx2,tx);
1855 fjy2 = _mm_add_ps(fjy2,ty);
1856 fjz2 = _mm_add_ps(fjz2,tz);
1858 /**************************
1859 * CALCULATE INTERACTIONS *
1860 **************************/
1862 /* REACTION-FIELD ELECTROSTATICS */
1863 felec = _mm_mul_ps(qq13,_mm_sub_ps(_mm_mul_ps(rinv13,rinvsq13),krf2));
1867 fscal = _mm_andnot_ps(dummy_mask,fscal);
1869 /* Calculate temporary vectorial force */
1870 tx = _mm_mul_ps(fscal,dx13);
1871 ty = _mm_mul_ps(fscal,dy13);
1872 tz = _mm_mul_ps(fscal,dz13);
1874 /* Update vectorial force */
1875 fix1 = _mm_add_ps(fix1,tx);
1876 fiy1 = _mm_add_ps(fiy1,ty);
1877 fiz1 = _mm_add_ps(fiz1,tz);
1879 fjx3 = _mm_add_ps(fjx3,tx);
1880 fjy3 = _mm_add_ps(fjy3,ty);
1881 fjz3 = _mm_add_ps(fjz3,tz);
1883 /**************************
1884 * CALCULATE INTERACTIONS *
1885 **************************/
1887 /* REACTION-FIELD ELECTROSTATICS */
1888 felec = _mm_mul_ps(qq21,_mm_sub_ps(_mm_mul_ps(rinv21,rinvsq21),krf2));
1892 fscal = _mm_andnot_ps(dummy_mask,fscal);
1894 /* Calculate temporary vectorial force */
1895 tx = _mm_mul_ps(fscal,dx21);
1896 ty = _mm_mul_ps(fscal,dy21);
1897 tz = _mm_mul_ps(fscal,dz21);
1899 /* Update vectorial force */
1900 fix2 = _mm_add_ps(fix2,tx);
1901 fiy2 = _mm_add_ps(fiy2,ty);
1902 fiz2 = _mm_add_ps(fiz2,tz);
1904 fjx1 = _mm_add_ps(fjx1,tx);
1905 fjy1 = _mm_add_ps(fjy1,ty);
1906 fjz1 = _mm_add_ps(fjz1,tz);
1908 /**************************
1909 * CALCULATE INTERACTIONS *
1910 **************************/
1912 /* REACTION-FIELD ELECTROSTATICS */
1913 felec = _mm_mul_ps(qq22,_mm_sub_ps(_mm_mul_ps(rinv22,rinvsq22),krf2));
1917 fscal = _mm_andnot_ps(dummy_mask,fscal);
1919 /* Calculate temporary vectorial force */
1920 tx = _mm_mul_ps(fscal,dx22);
1921 ty = _mm_mul_ps(fscal,dy22);
1922 tz = _mm_mul_ps(fscal,dz22);
1924 /* Update vectorial force */
1925 fix2 = _mm_add_ps(fix2,tx);
1926 fiy2 = _mm_add_ps(fiy2,ty);
1927 fiz2 = _mm_add_ps(fiz2,tz);
1929 fjx2 = _mm_add_ps(fjx2,tx);
1930 fjy2 = _mm_add_ps(fjy2,ty);
1931 fjz2 = _mm_add_ps(fjz2,tz);
1933 /**************************
1934 * CALCULATE INTERACTIONS *
1935 **************************/
1937 /* REACTION-FIELD ELECTROSTATICS */
1938 felec = _mm_mul_ps(qq23,_mm_sub_ps(_mm_mul_ps(rinv23,rinvsq23),krf2));
1942 fscal = _mm_andnot_ps(dummy_mask,fscal);
1944 /* Calculate temporary vectorial force */
1945 tx = _mm_mul_ps(fscal,dx23);
1946 ty = _mm_mul_ps(fscal,dy23);
1947 tz = _mm_mul_ps(fscal,dz23);
1949 /* Update vectorial force */
1950 fix2 = _mm_add_ps(fix2,tx);
1951 fiy2 = _mm_add_ps(fiy2,ty);
1952 fiz2 = _mm_add_ps(fiz2,tz);
1954 fjx3 = _mm_add_ps(fjx3,tx);
1955 fjy3 = _mm_add_ps(fjy3,ty);
1956 fjz3 = _mm_add_ps(fjz3,tz);
1958 /**************************
1959 * CALCULATE INTERACTIONS *
1960 **************************/
1962 /* REACTION-FIELD ELECTROSTATICS */
1963 felec = _mm_mul_ps(qq31,_mm_sub_ps(_mm_mul_ps(rinv31,rinvsq31),krf2));
1967 fscal = _mm_andnot_ps(dummy_mask,fscal);
1969 /* Calculate temporary vectorial force */
1970 tx = _mm_mul_ps(fscal,dx31);
1971 ty = _mm_mul_ps(fscal,dy31);
1972 tz = _mm_mul_ps(fscal,dz31);
1974 /* Update vectorial force */
1975 fix3 = _mm_add_ps(fix3,tx);
1976 fiy3 = _mm_add_ps(fiy3,ty);
1977 fiz3 = _mm_add_ps(fiz3,tz);
1979 fjx1 = _mm_add_ps(fjx1,tx);
1980 fjy1 = _mm_add_ps(fjy1,ty);
1981 fjz1 = _mm_add_ps(fjz1,tz);
1983 /**************************
1984 * CALCULATE INTERACTIONS *
1985 **************************/
1987 /* REACTION-FIELD ELECTROSTATICS */
1988 felec = _mm_mul_ps(qq32,_mm_sub_ps(_mm_mul_ps(rinv32,rinvsq32),krf2));
1992 fscal = _mm_andnot_ps(dummy_mask,fscal);
1994 /* Calculate temporary vectorial force */
1995 tx = _mm_mul_ps(fscal,dx32);
1996 ty = _mm_mul_ps(fscal,dy32);
1997 tz = _mm_mul_ps(fscal,dz32);
1999 /* Update vectorial force */
2000 fix3 = _mm_add_ps(fix3,tx);
2001 fiy3 = _mm_add_ps(fiy3,ty);
2002 fiz3 = _mm_add_ps(fiz3,tz);
2004 fjx2 = _mm_add_ps(fjx2,tx);
2005 fjy2 = _mm_add_ps(fjy2,ty);
2006 fjz2 = _mm_add_ps(fjz2,tz);
2008 /**************************
2009 * CALCULATE INTERACTIONS *
2010 **************************/
2012 /* REACTION-FIELD ELECTROSTATICS */
2013 felec = _mm_mul_ps(qq33,_mm_sub_ps(_mm_mul_ps(rinv33,rinvsq33),krf2));
2017 fscal = _mm_andnot_ps(dummy_mask,fscal);
2019 /* Calculate temporary vectorial force */
2020 tx = _mm_mul_ps(fscal,dx33);
2021 ty = _mm_mul_ps(fscal,dy33);
2022 tz = _mm_mul_ps(fscal,dz33);
2024 /* Update vectorial force */
2025 fix3 = _mm_add_ps(fix3,tx);
2026 fiy3 = _mm_add_ps(fiy3,ty);
2027 fiz3 = _mm_add_ps(fiz3,tz);
2029 fjx3 = _mm_add_ps(fjx3,tx);
2030 fjy3 = _mm_add_ps(fjy3,ty);
2031 fjz3 = _mm_add_ps(fjz3,tz);
2033 fjptrA = (jnrlistA>=0) ? f+j_coord_offsetA : scratch;
2034 fjptrB = (jnrlistB>=0) ? f+j_coord_offsetB : scratch;
2035 fjptrC = (jnrlistC>=0) ? f+j_coord_offsetC : scratch;
2036 fjptrD = (jnrlistD>=0) ? f+j_coord_offsetD : scratch;
2038 gmx_mm_decrement_4rvec_4ptr_swizzle_ps(fjptrA,fjptrB,fjptrC,fjptrD,
2039 fjx0,fjy0,fjz0,fjx1,fjy1,fjz1,
2040 fjx2,fjy2,fjz2,fjx3,fjy3,fjz3);
2042 /* Inner loop uses 295 flops */
2045 /* End of innermost loop */
2047 gmx_mm_update_iforce_4atom_swizzle_ps(fix0,fiy0,fiz0,fix1,fiy1,fiz1,fix2,fiy2,fiz2,fix3,fiy3,fiz3,
2048 f+i_coord_offset,fshift+i_shift_offset);
2050 /* Increment number of inner iterations */
2051 inneriter += j_index_end - j_index_start;
2053 /* Outer loop uses 24 flops */
2056 /* Increment number of outer iterations */
2059 /* Update outer/inner flops */
2061 inc_nrnb(nrnb,eNR_NBKERNEL_ELEC_VDW_W4W4_F,outeriter*24 + inneriter*295);